Chemoinformaics analysis of CYCLOPOLY(D-GALACTURONIC-ACID)


Molecular Weight 169.158 nRot 3
Heavy Atom Molecular Weight 162.102 nRig 3
Exact Molecular Weight 169.004 nRing 0
Solubility: LogS -1.13 nHRing 0
Solubility: LogP -3.587 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 7 No. of Saturated Hetero Cycles 0
No. of Carbon atom 3 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 4 APOL 17.6876
nHD 3 BPOL 13.9764
QED 0.433
Synth 2.951
Natural Product Likeliness 0.34
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.009
HIA 0.943
CACO-2 -6.052
MDCK 0.00281627
BBB 0.363
PPB 0.210436
VDSS 0.291
FU 0.868578
CYP1A2-inh 0.002
CYP1A2-sub 0.042
CYP2c19-inh 0.034
CYP2c19-sub 0.044
CYP2c9-inh 0.048
CYP2c9-sub 0.518
CYP2d6-inh 0.016
CYP2d6-sub 0.132
CYP3a4-inh 0.005
CYP3a4-sub 0.005
CL 3.432
T12 0.489
hERG 0.035
Ames 0.04
ROA 0.034
SkinSen 0.155
Carcinogencity 0.02
EI 0.161
Respiratory 0.792
NR-Aromatase 0.003
Antiviral No
Prediction 0.964083